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From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat Mar 03 2012 - 14:45:14 CST
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On Sat, Mar 3, 2012 at 2:50 PM, siladitya mukherjee
<mukherjeesiladitya_at_gmail.com> wrote:
> Hi,
>
> I want to calculate the RDF of a system where cell volume changes with each
> frame, can I modify my tcl script like the following
no. this script has syntax errors and doesn't make sense.
either you have a loop over the frames or set them explicitly.
but doing a loop with explicit setting of values is pointless.
axel.
>
> set n 50 [molinfo top get numframes]
> for {set i 0} {$i < $n} {incr i} {
> molinfo top set frame 0
> pbc set {1 1 1}
> molinfo top set frame 1
> pbc set {1.1 1.1 1.1}
> molinfo top set frame 2
> pbc set {1.2 1.2 1.2}
> .......................
> molinfo top set frame 50
> pbc set {2 2 2}
> }
>
> Thanks
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
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